Gaussian 09 GINC-KIMIK2077 CBGUSER 000221652 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:9,15,7,6,5,8,14,13,12,11,10,3,4,2,1/CRV:11.3,12.1/rA:37OOO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s3s8;s1;s2s11;s2;s4s13;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23558.inp" -scrdir="/scratch/" chk=000221652.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 14 14 15 15 15 10 11 12 13 10 14 15 6 8 16 17 7 18 19 9 22 23 10 20 21 24 25 26 12 27 28 29 30 14 31 32 33 34 35 36 37 1.3823 1.4558 1.4391 1.4389 1.2078 1.4518 1.4382 1.5328 1.5356 1.1072 1.1169 1.5346 1.11 1.1066 1.5268 1.1072 1.1087 1.5021 1.1108 1.1107 1.0964 1.0958 1.0956 1.528 1.1042 1.1071 1.1048 1.1092 1.5315 1.1054 1.1063 1.1075 1.0999 1.0971 1.0941 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 12 14 6 6 6 8 8 16 5 5 5 7 7 18 6 6 6 9 9 22 5 5 5 10 10 20 7 7 7 24 24 25 1 1 3 1 1 1 12 12 27 2 2 2 11 11 29 2 2 2 14 14 31 4 4 4 13 13 33 4 4 4 35 35 36 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 15 8 16 17 16 17 17 7 18 19 18 19 19 9 22 23 22 23 23 10 20 21 20 21 21 24 25 26 25 26 26 3 8 8 12 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 118.4926 116.2499 113.6675 112.3126 109.9767 110.215 108.8925 109.8202 105.3839 111.2268 110.0707 110.2093 109.8846 110.0221 105.2619 111.6113 109.9901 109.7793 109.7494 109.7415 105.8045 110.291 110.6683 109.88 108.9946 110.3784 106.5604 111.5495 111.6714 111.2062 107.2746 107.4126 107.4963 121.4269 108.6307 129.9423 111.8502 108.233 101.3838 111.8083 112.0104 111.0513 110.7473 111.6806 102.0325 112.0105 110.733 109.2001 110.6243 111.4545 101.8075 110.989 112.2561 109.3914 103.2898 107.8915 110.9418 112.2021 112.5485 109.7272 102.6784 110.598 110.654 110.5622 110.8723 111.1838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 11 10 10 10 13 13 13 12 12 12 15 15 15 14 14 14 8 8 8 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 5 5 20 20 21 21 1 1 1 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 8 12 27 28 11 29 30 14 31 32 13 33 34 35 36 37 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 2 29 30 2 29 30 2 29 30 4 33 34 4 33 34 4 33 34 3.6236 -176.2989 68.5412 -55.0667 -171.9457 -98.3427 27.2398 143.7651 86.7143 -37.2804 -153.8065 -158.3857 82.6505 -37.5699 -179.5461 62.4756 -61.182 -174.5488 -52.5172 63.1494 64.0125 -173.9558 -58.2892 -51.7505 70.2812 -174.0522 69.5383 -51.1496 -168.559 -168.4049 70.9073 -46.5021 -53.4823 -174.1702 68.4204 179.5843 -58.3515 57.6762 57.4447 179.5089 -64.4634 -58.0057 64.0585 -179.9138 -59.567 60.4646 -179.4568 178.2303 -61.7381 58.3406 62.3629 -177.6055 -57.5269 98.4848 -81.4289 -139.8301 40.2562 -23.1228 156.9635 88.2514 -37.1455 -159.3065 -150.179 84.4241 -37.7369 -24.7946 -150.1915 87.6476 -154.4513 -38.5163 85.8311 -30.1899 85.7451 -149.9075 92.5783 -151.4867 -27.1392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 189 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8408 LenP2D= 27240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.05D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00246 0.00275 0.00324 0.00374 0.00418 0.00469 0.00880 0.00968 0.01186 0.01270 0.02561 0.02950 0.03373 0.03530 0.03558 0.04191 0.04517 0.04778 0.04800 0.04907 0.05084 0.05236 0.05470 0.05496 0.05543 0.05636 0.05794 0.05907 0.06013 0.06410 0.08301 0.08349 0.08496 0.08996 0.09412 0.09961 0.10495 0.10828 0.11552 0.11884 0.12185 0.12242 0.12284 0.12480 0.13167 0.13386 0.13745 0.14053 0.15003 0.15985 0.16002 0.16004 0.16025 0.16076 0.16320 0.20711 0.21485 0.21910 0.22018 0.22304 0.22927 0.23573 0.24721 0.25415 0.26079 0.26693 0.28886 0.29059 0.29216 0.29616 0.29912 0.31052 0.31471 0.31944 0.32455 0.32506 0.32562 0.32624 0.32742 0.32865 0.32907 0.32929 0.32955 0.32976 0.33164 0.33195 0.33464 0.33498 0.33770 0.34019 0.34048 0.34146 0.34173 0.34257 0.34370 0.35204 0.37527 0.37860 0.39516 0.40140 0.42548 0.48826 0.71743 0.97445 RFO step: Lambda=-1.92519310D-07. 1 2 3 0.00222578 0.00000195 0.00000000 0.00000102 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.66081 2.82046 2.76518 2.78431 2.36665 2.77847 2.76183 2.91952 2.93677 2.09439 2.08986 2.92182 2.09874 2.09758 2.91752 2.09729 2.09438 2.86865 2.08559 2.09137 2.09144 2.09141 2.08915 2.89896 2.08970 2.08171 2.09635 2.08974 2.89847 2.09266 2.08714 2.09650 2.10018 2.08154 2.09911 2.09982 2.02895 2.02712 1.95905 1.98527 1.90475 1.90988 1.88264 1.91328 1.86397 1.96191 1.91586 1.91428 1.90281 1.91587 1.84973 1.96882 1.90302 1.89972 1.91062 1.91919 1.85917 1.98314 1.92681 1.90556 1.86965 1.88500 1.89113 1.93652 1.94119 1.94437 1.87754 1.87916 1.88219 2.13709 1.93441 2.21155 1.96605 1.89437 1.82213 1.91267 1.93267 1.93437 2.00132 1.94178 1.82352 1.91947 1.88112 1.89033 1.92627 1.94170 1.86380 1.91821 1.91407 1.89878 1.85202 1.92867 1.92766 1.93075 1.91969 1.90479 1.85763 1.94265 1.94729 1.90897 1.90938 1.89732 -0.01937 3.10607 1.52166 -0.59957 -2.66346 -1.44473 0.74732 2.78328 1.86704 -0.26713 -2.33670 -3.05471 1.13470 -0.97473 -3.13788 1.06665 -1.05615 -3.13104 -1.01003 1.01557 1.04914 -3.11304 -1.08744 -0.98477 1.13623 -3.12135 1.11229 -0.98849 -3.06570 -3.05549 1.12691 -0.95030 -1.03211 -3.13289 1.07308 3.12957 -1.02708 0.99447 1.00113 3.12767 -1.13397 -1.01793 1.10860 3.13015 -1.04814 1.04114 -3.14159 3.11281 -1.08109 1.01936 1.07599 -3.11791 -1.01746 1.10371 -2.05488 -3.04673 0.07786 -1.01302 2.11158 1.30955 -0.89408 -2.95144 -2.86284 1.21672 -0.84064 -0.72361 -2.92724 1.29858 3.12999 -1.06077 1.04478 -1.00528 1.08715 -3.09049 1.08134 -3.10941 -1.00387 0.00001 0.00000 0.00003 0.00004 -0.00008 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00014 0.00009 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00011 -0.00002 0.00009 -0.00007 0.00002 0.00002 -0.00006 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00008 0.00001 0.00003 0.00005 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00001 0.00003 0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00005 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 0.00008 0.00012 0.00003 -0.00002 0.00001 0.00003 0.00007 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00029 -0.00016 -0.00006 0.00003 -0.00009 0.00007 -0.00017 0.00016 0.00001 -0.00001 0.00007 -0.00003 0.00003 -0.00005 -0.00002 0.00000 -0.00002 -0.00005 -0.00002 0.00008 0.00003 0.00003 -0.00019 0.00000 -0.00006 0.00009 0.00014 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00012 0.00009 0.00003 0.00018 -0.00013 0.00007 0.00000 -0.00010 -0.00003 -0.00014 0.00011 0.00006 0.00014 -0.00018 -0.00001 -0.00044 -0.00003 0.00020 0.00011 0.00016 0.00000 0.00021 0.00007 0.00000 -0.00015 -0.00004 -0.00009 0.00006 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00010 -0.00024 -0.00136 -0.00139 -0.00133 0.00023 0.00040 0.00048 0.00186 0.00204 0.00193 0.00005 0.00006 0.00012 -0.00002 -0.00005 0.00001 -0.00111 -0.00103 -0.00102 -0.00084 -0.00075 -0.00075 -0.00084 -0.00076 -0.00075 0.00056 0.00076 0.00070 0.00034 0.00053 0.00047 0.00034 0.00053 0.00047 0.00014 0.00009 0.00008 0.00003 -0.00002 -0.00003 0.00006 0.00001 0.00000 0.00011 0.00009 0.00011 0.00015 0.00014 0.00016 0.00009 0.00008 0.00009 0.00214 0.00178 0.00188 0.00152 0.00206 0.00170 -0.00100 -0.00115 -0.00112 -0.00103 -0.00119 -0.00115 -0.00113 -0.00129 -0.00125 0.00064 0.00078 0.00055 0.00040 0.00053 0.00030 0.00057 0.00070 0.00047 0.00001 -0.00003 -0.00004 0.00005 -0.00008 0.00003 -0.00003 -0.00012 -0.00002 0.00002 0.00002 0.00002 0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00001 0.00001 -0.00003 0.00006 -0.00010 0.00013 -0.00004 -0.00002 0.00001 -0.00015 0.00010 0.00002 0.00007 -0.00007 0.00001 0.00000 0.00006 -0.00004 0.00000 -0.00003 0.00000 0.00007 -0.00002 0.00003 -0.00001 -0.00007 0.00007 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 -0.00003 0.00005 -0.00002 0.00013 -0.00006 0.00001 0.00008 -0.00019 0.00003 -0.00006 -0.00006 0.00017 0.00009 -0.00018 0.00004 -0.00003 0.00004 -0.00003 0.00012 -0.00014 0.00004 0.00010 -0.00011 0.00003 0.00006 -0.00015 0.00007 -0.00011 0.00002 0.00000 0.00002 0.00000 0.00007 -0.00037 -0.00041 -0.00040 -0.00054 -0.00055 0.00043 0.00046 0.00057 -0.00084 -0.00099 -0.00104 -0.00017 -0.00024 -0.00027 0.00039 0.00042 0.00032 0.00034 0.00027 0.00016 0.00015 0.00008 -0.00003 0.00019 0.00012 0.00001 -0.00055 -0.00063 -0.00057 -0.00040 -0.00048 -0.00042 -0.00036 -0.00045 -0.00039 -0.00060 -0.00064 -0.00065 -0.00044 -0.00048 -0.00048 -0.00041 -0.00044 -0.00045 -0.00037 -0.00032 -0.00036 -0.00036 -0.00030 -0.00034 -0.00029 -0.00024 -0.00028 -0.00023 -0.00027 -0.00012 -0.00017 -0.00019 -0.00024 0.00075 0.00081 0.00082 0.00082 0.00087 0.00088 0.00078 0.00084 0.00085 0.00009 0.00005 0.00007 0.00020 0.00016 0.00018 0.00023 0.00019 0.00022 0.00003 0.00001 0.00004 0.00016 -0.00005 0.00000 -0.00002 -0.00009 0.00006 0.00001 0.00002 0.00004 0.00006 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00004 -0.00008 0.00002 0.00000 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00023 -0.00015 -0.00006 -0.00001 -0.00003 -0.00003 -0.00004 0.00011 0.00000 0.00001 -0.00008 0.00007 0.00005 0.00002 -0.00009 0.00001 -0.00002 0.00000 -0.00006 0.00007 0.00000 0.00003 -0.00012 -0.00002 -0.00004 0.00008 0.00007 0.00005 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00015 0.00014 0.00000 0.00031 -0.00019 0.00008 0.00008 -0.00028 0.00000 -0.00020 0.00005 0.00023 0.00023 -0.00036 0.00003 -0.00047 0.00002 0.00017 0.00023 0.00001 0.00004 0.00031 -0.00004 0.00003 -0.00009 -0.00018 -0.00002 -0.00005 -0.00001 0.00000 0.00003 0.00000 0.00004 -0.00027 -0.00066 -0.00176 -0.00193 -0.00188 0.00066 0.00086 0.00105 0.00102 0.00104 0.00088 -0.00013 -0.00018 -0.00015 0.00037 0.00038 0.00033 -0.00077 -0.00075 -0.00086 -0.00069 -0.00068 -0.00078 -0.00065 -0.00063 -0.00074 0.00002 0.00012 0.00012 -0.00005 0.00005 0.00005 -0.00002 0.00009 0.00009 -0.00046 -0.00055 -0.00056 -0.00041 -0.00050 -0.00051 -0.00035 -0.00043 -0.00045 -0.00027 -0.00023 -0.00025 -0.00020 -0.00016 -0.00018 -0.00020 -0.00016 -0.00018 0.00192 0.00151 0.00177 0.00136 0.00187 0.00146 -0.00024 -0.00035 -0.00030 -0.00021 -0.00032 -0.00027 -0.00035 -0.00045 -0.00041 0.00073 0.00082 0.00062 0.00059 0.00068 0.00048 0.00080 0.00089 0.00069 2.66084 2.82047 2.76522 2.78447 2.36660 2.77848 2.76181 2.91943 2.93683 2.09440 2.08988 2.92186 2.09880 2.09758 2.91750 2.09728 2.09436 2.86867 2.08558 2.09134 2.09144 2.09141 2.08915 2.89900 2.08968 2.08175 2.09628 2.08975 2.89847 2.09260 2.08714 2.09651 2.10019 2.08154 2.09910 2.09980 2.02872 2.02697 1.95899 1.98527 1.90473 1.90985 1.88260 1.91339 1.86397 1.96192 1.91578 1.91436 1.90286 1.91589 1.84964 1.96883 1.90300 1.89972 1.91056 1.91926 1.85917 1.98317 1.92669 1.90554 1.86962 1.88508 1.89120 1.93656 1.94123 1.94434 1.87753 1.87914 1.88217 2.13694 1.93456 2.21156 1.96636 1.89418 1.82221 1.91275 1.93239 1.93437 2.00113 1.94183 1.82375 1.91970 1.88077 1.89036 1.92580 1.94171 1.86397 1.91844 1.91408 1.89882 1.85233 1.92864 1.92769 1.93066 1.91950 1.90477 1.85758 1.94263 1.94729 1.90899 1.90938 1.89736 -0.01964 3.10541 1.51990 -0.60150 -2.66534 -1.44406 0.74818 2.78433 1.86806 -0.26609 -2.33582 -3.05483 1.13452 -0.97488 -3.13751 1.06703 -1.05581 -3.13181 -1.01078 1.01471 1.04844 -3.11372 -1.08822 -0.98543 1.13560 -3.12209 1.11231 -0.98836 -3.06558 -3.05554 1.12697 -0.95025 -1.03213 -3.13280 1.07317 3.12911 -1.02763 0.99391 1.00072 3.12717 -1.13448 -1.01828 1.10817 3.12970 -1.04841 1.04092 3.14135 3.11260 -1.08126 1.01918 1.07579 -3.11807 -1.01764 1.10563 -2.05337 -3.04497 0.07921 -1.01114 2.11304 1.30931 -0.89443 -2.95174 -2.86305 1.21640 -0.84091 -0.72396 -2.92770 1.29818 3.13072 -1.05995 1.04540 -1.00468 1.08784 -3.09000 1.08214 -3.10852 -1.00318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000026 0.008423 0.002226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.600238e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 14 14 15 15 15 10 11 12 13 10 14 15 6 8 16 17 7 18 19 9 22 23 10 20 21 24 25 26 12 27 28 29 30 14 31 32 33 34 35 36 37 1.408 1.4925 1.4633 1.4734 1.2524 1.4703 1.4615 1.5449 1.5541 1.1083 1.1059 1.5462 1.1106 1.11 1.5439 1.1098 1.1083 1.518 1.1036 1.1067 1.1067 1.1067 1.1055 1.5341 1.1058 1.1016 1.1093 1.1058 1.5338 1.1074 1.1045 1.1094 1.1114 1.1015 1.1108 1.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 12 14 6 6 6 8 8 16 5 5 5 7 7 18 6 6 6 9 9 22 5 5 5 10 10 20 7 7 7 24 24 25 1 1 3 1 1 1 12 12 27 2 2 2 11 11 29 2 2 2 14 14 31 4 4 4 13 13 33 4 4 4 35 35 36 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 13 15 8 16 17 16 17 17 7 18 19 18 19 19 9 22 23 22 23 23 10 20 21 20 21 21 24 25 26 25 26 26 3 8 8 12 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 116.2505 116.1453 112.2454 113.7477 109.1343 109.4283 107.8673 109.6229 106.7977 112.409 109.7705 109.6803 109.0227 109.7711 105.9817 112.8051 109.0349 108.8457 109.4706 109.9616 106.5226 113.6258 110.3978 109.1808 107.1232 108.0023 108.3537 110.9542 111.222 111.4041 107.5752 107.6681 107.8416 122.4462 110.8338 126.7127 112.6465 108.5392 104.4003 109.5877 110.7341 110.8313 114.6673 111.2557 104.4798 109.9778 107.7805 108.3082 110.367 111.2511 106.7879 109.9053 109.6681 108.792 106.1129 110.5049 110.447 110.6237 109.99 109.1364 106.4346 111.3055 111.5715 109.3757 109.3992 108.7083 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 10 10 10 13 13 13 12 12 12 15 15 15 14 14 14 8 8 8 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 5 5 20 20 21 21 1 1 1 27 27 27 28 28 28 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 8 12 27 28 11 29 30 14 31 32 13 33 34 35 36 37 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 2 29 30 2 29 30 2 29 30 4 33 34 4 33 34 4 33 -1.11 177.9647 87.1846 -34.3527 -152.6051 -82.7767 42.8185 159.4704 106.9735 -15.3056 -133.8831 -175.0219 65.0133 -55.8479 -179.7874 61.1147 -60.5128 -179.3952 -57.8704 58.1879 60.111 -178.3642 -62.3058 -56.4234 65.1014 -178.8403 63.7298 -56.6361 -175.6517 -175.0667 64.5675 -54.4481 -59.1354 -179.5013 61.4831 179.3113 -58.8474 56.9788 57.3608 179.2021 -64.9717 -58.3232 63.5182 179.3444 -60.0541 59.6531 180.0002 178.3507 -61.942 58.4051 61.6497 -178.643 -58.296 63.2381 -117.736 -174.565 4.4609 -58.0416 120.9843 75.0316 -51.2271 -169.105 -164.0284 69.7128 -48.165 -41.4601 -167.7188 74.4034 179.335 -60.7777 59.8613 -57.598 62.2893 -177.0718 61.9564 -178.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:9,15,7,6,5,8,14,13,12,11,10,3,4,2,1/CRV:11.3,12.1/rA:37OOO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s3s8;s1;s2s11;s2;s4s13;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.190734 0.000000 2.260653 4.281855 0.000000 3.800016 3.587429 4.994342 0.000000 3.237039 5.128349 3.229707 3.276318 0.000000 4.160769 5.695727 3.276872 4.211288 1.532811 0.000000 5.298737 6.174899 4.596304 4.207494 2.531382 1.534617 0.000000 2.343802 5.061664 2.458594 4.058396 1.535629 2.548523 3.904784 0.000000 6.424197 7.109385 5.276297 5.566794 3.891740 2.532248 1.526843 5.078541 0.000000 1.382250 4.038351 1.207847 4.188240 2.492827 3.092001 4.424088 1.502069 5.414065 0.000000 1.455845 2.442116 2.718925 4.467293 4.496132 5.188534 6.222268 3.719434 7.194560 2.439274 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5.777931 5.005149 5.173204 4.295000 3.272451 1.104464 2.170882 3.995123 5.936368 4.327352 4.107238 5.767489 6.621657 6.328756 5.569151 3.819849 4.386335 5.978860 5.327072 5.262835 4.516123 3.355512 3.943136 1.798367 0.000000 2.511885 2.743434 4.714982 2.129644 3.620311 4.341766 4.721712 4.012406 5.875590 3.693016 3.058779 3.325764 2.186803 1.109421 2.746064 4.350975 2.613932 4.101917 5.367931 5.094084 4.059697 5.293485 3.979737 5.714545 6.698924 6.404434 4.122597 2.886090 3.797574 4.270253 2.540508 3.097007 0.000000 4.113897 2.727284 6.206844 2.130405 5.173988 5.598183 5.604284 5.753975 6.510823 5.329453 4.184120 3.935685 2.180178 1.111369 2.673875 5.866998 4.133702 5.251400 6.686723 6.809124 5.863600 6.236409 4.646309 6.218290 7.486517 6.816978 5.284614 3.833961 4.530724 4.642564 3.097521 2.495819 1.809514 0.000000 5.771051 5.753463 7.557554 2.064026 4.697737 5.143262 4.416932 5.955844 5.509026 6.441160 6.666786 6.646056 4.463731 3.357296 1.101506 4.714823 3.796734 5.496059 6.135315 6.842951 6.001497 4.411611 3.451834 5.832763 6.452020 5.419280 7.691537 6.603868 6.762170 7.631874 4.591072 4.585470 3.718840 3.672102 0.000000 5.614347 5.077022 7.710975 2.132973 5.508082 6.080571 5.638320 6.471772 6.695540 6.617590 6.188195 6.164121 4.078089 2.725261 1.110802 5.765777 4.438037 6.167638 7.156396 7.495291 6.414159 5.870909 4.595691 6.769159 7.697221 6.714130 7.271116 5.865842 6.559453 7.009972 4.615919 4.192326 3.164668 2.488261 1.805284 0.000000 4.593583 5.131090 6.626322 2.136548 4.124669 5.026545 4.845372 5.018161 6.180986 5.429151 5.516766 5.846590 4.136108 2.724707 1.111176 4.237463 3.096572 5.311427 6.023974 6.021823 4.819178 4.925326 3.997079 6.418265 7.036716 6.393195 6.507003 5.294733 6.148841 6.821577 4.335579 4.638963 2.568854 3.047368 1.805852 1.805656 0.000000 0.4978627 0.4457370 0.3157322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 193 193 193 193 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8422 LenP2D= 27181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -731.940619129987 -732.058569144926 -0.117950014939 -732.175390236582 -0.116821091656 -731.325053673811 0.850336562771 -732.182923176539 -0.857869502729 -732.278025574701 -0.095102398161 -732.279129528586 -0.001103953886 -732.279360471221 -0.000230942635 -732.279389935501 -0.000029464280 -732.279260389646 0.000129545855 -732.279260365648 0.000000023999 -732.279260643381 -0.000000277733 -732.279260728501 -0.000000085120 -732.279260753755 -0.000000025254 -732.279260754741 -0.000000000986 -732.279260754765 -0.000000000024 -732.279260754783 -0.000000000018 -732.279260755 17 7.295270978583e+02 -3.948152591044e+03 1.368131489979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.99406462e-01 9.89399407e-02 -9.48472305e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011529247 0.000002827 -0.020342972 -0.006904265 -0.012436261 0.007457890 0.040837920 0.004385824 0.057420398 -0.004630022 0.005151469 0.009211181 -0.007393190 0.001246405 0.000894841 -0.002165501 -0.001216859 0.002017212 -0.001291311 -0.000285357 0.000599240 0.009116273 0.003480031 -0.015377242 -0.002666931 0.003732868 0.003370671 -0.023328366 -0.000126411 -0.051963513 0.007431874 -0.007766175 0.000630831 0.002660074 -0.015012427 0.007218066 -0.010741907 -0.011373388 -0.001488183 0.004395113 0.007834005 0.004346760 0.002173222 0.011184793 0.007420655 0.001566536 0.001497121 -0.000829779 0.005171421 0.002866812 -0.000754061 -0.001733093 0.001160677 -0.000398309 0.001132181 0.001942231 -0.001463497 -0.002473139 0.000409292 0.003098899 0.000794733 -0.001790310 0.005878755 0.000289685 0.000709772 -0.001667132 0.000489426 -0.001155876 -0.000323710 0.001763477 -0.004626005 0.004178817 0.005390456 0.003628514 -0.002455086 -0.004485065 0.004644094 0.003164203 0.000440199 -0.001838149 0.001889077 0.001658028 -0.003228419 0.009169415 0.002371634 0.000138474 0.000345209 0.008435531 0.002939867 -0.002523996 0.000740111 0.003622247 -0.002004849 -0.002301623 0.008710104 -0.003007673 -0.001883199 -0.004489637 0.001711260 -0.004789792 -0.004619500 -0.001284865 -0.003348124 0.004379168 -0.007699596 -0.008513299 -0.003154500 -0.005238573 0.003320182 -0.000547324 -0.011200344 0.057420398 0.010177867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -732.299158958047 -732.299187064839 -0.000028106792 -732.299219099087 -0.000032034248 -732.299217048210 0.000002050877 -732.299219734946 -0.000002686736 -732.299219767222 -0.000000032276 -732.299219823781 -0.000000056559 -732.299219826061 -0.000000002279 -732.299219826148 -0.000000000087 -732.299219826165 -0.000000000018 -732.299219826 10 7.287158488447e+02 -3.913604672294e+03 1.351316725253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807084 -18.764986 -18.764261 -18.762697 -10.029517 -9.957774 -9.952740 -9.940351 -9.938151 -9.937081 -9.912856 -9.898000 -9.887289 -9.881179 -9.874821 -1.007238 -0.937461 -0.930940 -0.925205 -0.735334 -0.709146 -0.690049 -0.670930 -0.627573 -0.609293 -0.577655 -0.550647 -0.541521 -0.512759 -0.499163 -0.456693 -0.448455 -0.432448 -0.427216 -0.417771 -0.412552 -0.405525 -0.401364 -0.394637 -0.387545 -0.376058 -0.367466 -0.362013 -0.357356 -0.344074 -0.339074 -0.332285 -0.319481 -0.314113 -0.299528 -0.296190 -0.282828 -0.275777 -0.274584 -0.268159 -0.264125 -0.258758 -0.228041 -0.206993 -0.205406 -0.049774 0.023753 0.040577 0.061645 0.075650 0.084295 0.096696 0.101367 0.108045 0.109882 0.122351 0.128396 0.134876 0.138284 0.142323 0.144842 0.149481 0.151386 0.157256 0.165726 0.168314 0.175867 0.177315 0.180360 0.185221 0.189823 0.192304 0.195105 0.202776 0.208303 0.210525 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13241 0.85928 0.94951 0.90417 1.14770 1.04975 1.21449 0.33593 0.24896 0.43326 1.13237 0.85943 0.94345 0.89909 1.00968 1.06077 1.34408 0.23728 0.28779 0.49581 1.13254 0.85915 0.97645 0.85417 1.11078 1.21780 1.04783 0.32132 0.41031 0.31110 1.13239 0.85941 0.94287 0.91537 1.26208 1.04893 1.09673 0.41102 0.29778 0.32725 1.17430 0.81421 0.72329 0.64480 0.88324 0.88635 0.88409 0.12730 0.13550 0.11412 1.17431 0.81425 0.72533 0.61399 0.89106 0.89319 0.86753 0.13947 0.13695 0.09053 1.17429 0.81427 0.72259 0.62064 0.89394 0.89235 0.86925 0.15342 0.13354 0.08309 1.17425 0.81416 0.72491 0.66828 0.92178 0.85957 0.90317 0.16362 0.10730 0.15862 1.17426 0.81436 0.72474 0.68493 0.91583 0.90926 0.87367 0.22802 0.22006 0.15087 1.17471 0.81390 0.81103 0.26245 0.76822 0.84601 0.79981 0.08744 0.06610 0.11685 1.17444 0.81414 0.75183 0.60414 0.98016 0.73504 0.86853 0.16633 0.09477 0.10131 1.17442 0.81420 0.74970 0.59068 0.71646 0.96892 0.90288 0.05599 0.21760 0.10877 1.17442 0.81410 0.74820 0.62071 0.94166 0.73277 0.90918 0.14858 0.07723 0.12372 1.17444 0.81417 0.75064 0.60290 0.93493 0.72943 0.91740 0.17916 0.05549 0.10808 1.17438 0.81436 0.74882 0.65944 0.89723 0.96003 0.77020 0.16342 0.21521 0.09203 0.51363 0.28248 0.51243 0.24734 0.51483 0.29806 0.51314 0.29575 0.50860 0.26475 0.50754 0.26247 0.51400 0.30209 0.51065 0.25414 0.51077 0.28109 0.51102 0.28202 0.51136 0.27246 0.50709 0.26018 0.51202 0.25221 0.51110 0.26836 0.51250 0.26356 0.51488 0.27971 0.51534 0.25548 0.51331 0.25616 0.51400 0.28274 0.51404 0.25368 0.51235 0.28010 0.51244 0.28569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275470 -0.269748 -0.241441 -0.293819 -0.387200 -0.346601 -0.357384 -0.495653 -0.696015 0.253482 -0.290688 -0.299602 -0.290574 -0.266629 -0.495108 0.203888 0.240234 0.187110 0.191115 0.226652 0.229992 0.183912 0.235209 0.208132 0.206961 0.216188 0.232726 0.235777 0.220545 0.223939 0.205409 0.229180 0.230523 0.203264 0.232280 0.207549 0.201865 0.00000 -4.31906369e-01 9.46347452e-02 -9.71439500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0978 0.2405 -2.4692 2.7129 -98.7781 -89.8534 -89.7768 0.1174 2.6788 -0.4264 -5.9753 2.9494 3.0259 0.1174 2.6788 -0.4264 0.5462 -23.5547 -25.6242 35.1858 13.8507 -38.2785 14.5516 0.3276 -14.0227 -4.9033 -2064.3875 -2288.0855 -864.9102 98.2786 18.4613 -21.6731 -23.5305 -3.2133 -29.3813 -741.2886 -451.9431 -549.0585 1.4571 27.5681 -3.4175 0 -732.2992198 9.303E-9 1.914E-5 -4.4425078,2.1927911,2.2497167,0.0872901,1.9915961,-0.3169947 C01 [X(C11H22O4)] -0.4319064 0.0946347 -0.9714395 @ 0.000025512 -0.000040745 -0.000018993 -0.000000902 -0.000033363 -0.000013394 -0.000061954 -0.000005394 -0.000056016 -0.000027381 -0.000000513 -0.000021796 -0.000002112 0.000003204 0.000018866 0.000000971 0.000025072 -0.000050205 -0.000027859 -0.000000127 0.000013543 0.000020509 0.000003015 -0.000018029 0.000014470 -0.000002145 -0.000016979 0.000028827 0.000015705 0.000083626 0.000027362 0.000029945 -0.000000077 -0.000010182 0.000023989 0.000042207 0.000012741 0.000054000 0.000002290 -0.000002245 -0.000000757 -0.000001403 -0.000000368 -0.000010318 -0.000013531 -0.000001646 0.000002928 0.000001655 -0.000001835 0.000007436 0.000004937 0.000010561 -0.000020558 0.000008446 0.000001841 -0.000005973 0.000008329 -0.000004373 -0.000003588 0.000000977 0.000002696 0.000006567 -0.000002208 0.000000513 0.000003689 0.000007336 0.000011375 0.000006933 -0.000007092 -0.000003622 0.000003876 0.000004371 -0.000002590 -0.000000444 0.000008709 0.000000301 -0.000000950 -0.000000291 0.000000213 0.000016480 -0.000024279 -0.000021247 -0.000018873 0.000017178 -0.000011979 -0.000022790 0.000004512 0.000032125 -0.000017113 -0.000022631 -0.000008382 -0.000016063 0.000019017 -0.000006326 -0.000000318 -0.000011241 -0.000004296 -0.000004651 -0.000001280 0.000001255 -0.000001929 0.000015373 0.000005825 -0.000000918 0.000003261 0.000005848 0.000003590 0.000007147 -0.000003647 0.000001100 0.000007665 196.11529999999993 AuxInfo=1/0/N:9,15,7,6,5,8,14,13,12,11,10,3,4,2,1/CRV:11.3,12.1/rA:37OOO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s3s8;s1;s2s11;s2;s4s13;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000221652 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:9,15,7,6,5,8,14,13,12,11,10,3,4,2,1/CRV:11.3,12.1/rA:37OOO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s3s8;s1;s2s11;s2;s4s13;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17948.inp" -scrdir="/scratch/" chk=000221652-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000063 0.082879 0.028464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.2728841872 194 448 194 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:9,15,7,6,5,8,14,13,12,11,10,3,4,2,1/CRV:11.3,12.1/rA:37OOO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s3s8;s1;s2s11;s2;s4s13;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180372 0.000000 2.333060 4.567310 0.000000 4.188010 3.718940 5.981132 0.000000 3.008285 5.087077 3.565805 3.856740 0.000000 3.750868 5.111391 3.752301 4.128340 1.544942 0.000000 4.881217 5.587377 5.225507 3.761078 2.568795 1.546162 0.000000 2.409848 5.226981 2.479081 4.927517 1.554072 2.595336 3.968852 0.000000 5.950827 6.158498 5.942517 4.772581 3.950036 2.573843 1.543887 5.168957 0.000000 1.408041 4.191512 1.252375 4.985980 2.571075 3.153897 4.566240 1.518024 5.550464 0.000000 1.492526 2.523526 2.754629 4.860956 4.408496 4.881678 5.946699 3.795095 6.804195 2.463577 0.000000 2.518768 1.463269 3.359971 4.638016 4.832641 4.863506 5.705558 4.585428 6.273962 3.278087 1.534061 0.000000 3.275630 1.473393 4.770290 2.401273 4.253293 4.181666 4.360034 4.809737 4.987301 4.154272 3.287368 2.492408 0.000000 3.320297 2.469106 5.319365 1.470306 4.099446 4.489553 4.569278 4.748975 5.539359 4.403826 3.660610 3.453818 1.533805 0.000000 4.989767 4.894160 6.957563 1.461496 4.477105 5.062032 4.622914 5.542504 5.779232 5.835702 5.774459 5.811312 3.737872 2.434084 0.000000 3.961014 6.108643 4.476803 4.357082 1.108304 2.176624 2.808228 2.168037 4.246380 3.497525 5.414531 5.919025 5.187733 4.837823 4.686295 0.000000 2.700542 4.426954 3.956609 2.854894 1.105908 2.178647 2.782634 2.189183 4.223836 2.820149 4.047063 4.434995 3.502217 3.088223 3.440818 1.777581 0.000000 3.328035 4.293542 3.201569 4.095869 2.186564 1.110607 2.177952 2.831755 2.792647 2.808667 4.195157 3.953807 3.525400 4.169463 5.255030 3.097199 2.549367 0.000000 4.423011 6.013488 3.858828 5.232091 2.184940 1.109991 2.187183 2.832557 2.811736 3.510721 5.538924 5.578673 5.196328 5.576456 6.116636 2.525709 3.096489 1.773235 0.000000 3.331802 6.092102 2.593374 5.885698 2.197443 2.831792 4.276835 1.103646 5.307557 2.123434 4.576944 5.310497 5.702826 5.779868 6.525895 2.537398 3.105945 3.148094 2.618799 0.000000 2.635694 5.666068 3.163730 5.181126 2.184052 3.534252 4.749542 1.106705 6.076429 2.137199 4.039298 5.089313 5.308874 4.960603 5.536812 2.453654 2.525449 3.851973 3.815265 1.792214 0.000000 5.520764 6.525273 5.893654 4.254168 2.797453 2.177538 1.109836 4.253354 2.181192 5.151059 6.727583 6.649944 5.265787 5.229308 4.805991 2.579456 3.104524 3.091844 2.535604 4.471655 4.884628 0.000000 4.667994 4.973365 5.472754 2.720481 2.779033 2.173939 1.108299 4.233264 2.186370 4.682883 5.654274 5.348125 3.616148 3.672909 3.626159 3.122444 2.533274 2.531052 3.095012 4.785764 4.889865 1.777551 0.000000 5.724159 5.514182 5.652430 4.745154 4.272769 2.841717 2.197859 5.327660 1.106740 5.399431 6.358458 5.623714 4.462536 5.290748 5.946653 4.810182 4.449745 2.606331 3.176032 5.522509 6.299052 3.107970 2.550331 0.000000 6.438066 6.950641 6.057849 5.768262 4.282335 2.842686 2.201237 5.339669 1.106728 5.807666 7.329946 6.875981 5.884503 6.473443 6.735762 4.473209 4.797811 3.153870 2.628341 5.246790 6.290989 2.549575 3.113527 1.785899 0.000000 6.817490 6.761422 6.996596 4.976022 4.765819 3.536989 2.202628 6.104132 1.105531 6.536984 7.658800 7.063981 5.486499 5.937965 5.859993 4.934813 4.904347 3.809890 3.827672 6.296058 6.939732 2.528947 2.535060 1.785991 1.787956 0.000000 2.121324 3.441659 2.413851 5.914565 4.933625 5.368820 6.595990 4.022045 7.386344 2.567762 1.105821 2.171086 4.294848 4.757955 6.824718 5.916836 4.778959 4.663420 5.843860 4.598169 4.264509 7.364571 6.450594 6.923310 7.781447 8.318117 0.000000 2.063717 2.683514 3.747537 4.897325 4.989691 5.651139 6.600924 4.435681 7.557679 3.291559 1.101593 2.182525 3.536265 3.564365 5.613408 5.911901 4.446643 5.058695 6.392873 5.317938 4.444210 7.322224 6.170490 7.150074 8.165808 8.336931 1.817346 0.000000 2.715628 2.132784 2.897699 4.770902 4.458161 4.193696 5.083069 4.275551 5.485299 3.013718 2.178726 1.109343 2.671303 3.851167 6.062768 5.566314 4.264985 3.175992 4.798915 4.844755 4.990339 6.078976 4.892408 4.782810 5.993293 6.340781 2.575833 3.090572 0.000000 3.440925 2.042850 3.977599 5.606884 5.903300 5.886482 6.735328 5.541005 7.187695 4.135320 2.147629 1.105842 3.354947 4.351293 6.763524 6.993066 5.534543 4.924002 6.534127 6.194639 6.015600 7.708290 6.389995 6.447607 7.758708 7.969947 2.399898 2.588903 1.795619 0.000000 2.956972 2.140085 4.065924 2.623057 3.440496 3.151628 3.456333 4.056428 4.068269 3.491009 3.267100 2.554127 1.107385 2.176105 4.025994 4.424191 2.897523 2.429077 4.128587 4.844953 4.726091 4.428596 2.901348 3.557202 4.887950 4.707124 4.151242 3.808237 2.296982 3.545201 0.000000 4.370213 2.081047 5.710004 2.654861 5.061156 4.764493 4.639847 5.777931 5.005149 5.173203 4.295000 3.272450 1.104464 2.170881 3.995123 5.936369 4.327352 4.107238 5.767489 6.621656 6.328755 5.569151 3.819849 4.386335 5.978860 5.327072 5.262834 4.516123 3.355512 3.943136 1.798367 0.000000 2.511884 2.743434 4.714982 2.129644 3.620311 4.341766 4.721712 4.012405 5.875590 3.693016 3.058779 3.325764 2.186803 1.109421 2.746064 4.350975 2.613932 4.101916 5.367931 5.094083 4.059696 5.293484 3.979737 5.714544 6.698923 6.404434 4.122597 2.886091 3.797575 4.270253 2.540507 3.097006 0.000000 4.113897 2.727284 6.206844 2.130405 5.173989 5.598184 5.604284 5.753975 6.510823 5.329454 4.184121 3.935685 2.180178 1.111370 2.673874 5.866999 4.133702 5.251400 6.686724 6.809124 5.863600 6.236409 4.646309 6.218290 7.486517 6.816978 5.284615 3.833962 4.530725 4.642565 3.097521 2.495819 1.809515 0.000000 5.771051 5.753463 7.557555 2.064026 4.697737 5.143262 4.416932 5.955844 5.509026 6.441160 6.666786 6.646056 4.463731 3.357296 1.101506 4.714823 3.796733 5.496059 6.135315 6.842951 6.001497 4.411610 3.451834 5.832762 6.452020 5.419280 7.691537 6.603869 6.762171 7.631874 4.591071 4.585470 3.718840 3.672102 0.000000 5.614346 5.077022 7.710975 2.132972 5.508083 6.080572 5.638321 6.471772 6.695540 6.617590 6.188195 6.164121 4.078089 2.725261 1.110802 5.765778 4.438038 6.167638 7.156396 7.495291 6.414160 5.870909 4.595691 6.769159 7.697220 6.714130 7.271116 5.865842 6.559453 7.009972 4.615918 4.192326 3.164669 2.488261 1.805284 0.000000 4.593584 5.131091 6.626322 2.136548 4.124670 5.026545 4.845373 5.018161 6.180986 5.429152 5.516766 5.846591 4.136108 2.724708 1.111176 4.237463 3.096572 5.311427 6.023975 6.021824 4.819178 4.925326 3.997079 6.418265 7.036716 6.393195 6.507003 5.294734 6.148842 6.821577 4.335579 4.638964 2.568854 3.047369 1.805852 1.805657 0.000000 C11H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:9,15,7,6,5,8,14,13,12,11,10,3,4,2,1/CRV:11.3,12.1/rA:37OOO1OCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s3s8;s1;s2s11;s2;s4s13;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4978627 0.4457371 0.3157322 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8422 LenP2D= 27181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -731.969114838737 -732.078597884785 -0.109483046049 -732.147349307926 -0.068751423141 -731.564649552742 0.582699755184 -732.244720824600 -0.680071271859 -732.285005335505 -0.040284510904 -732.298750906814 -0.013745571309 -732.299268201353 -0.000517294539 -732.299293983351 -0.000025781999 -732.299296825597 -0.000002842245 -732.299245534900 0.000051290696 -732.299245697998 -0.000000163098 -732.299245677452 0.000000020546 -732.299245779063 -0.000000101611 -732.299245795441 -0.000000016378 -732.299245795872 -0.000000000431 -732.299245795889 -0.000000000018 -732.299245795915 -0.000000000025 -732.299245796 18 7.287157537761e+02 -3.913604553131e+03 1.351316669372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616133. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 1.34D+02 3.46D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 4.46D+01 1.44D+00. 111 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 9.86D-02 3.18D-02. 111 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 2.61D-05 3.64D-04. 50 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.08D-09 2.33D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 4.50D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 497 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.699 1.627 134.157 -6.092 -0.565 119.257 208.783 4.087 219.130 -17.428 -12.539 190.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2376.400S Mon Dec 4 18:51:18 2017 -18.80708 -18.76498 -18.76427 -18.76271 -10.02953 -9.95778 -9.95274 -9.94035 -9.93815 -9.93708 -9.91286 -9.89800 -9.88729 -9.88118 -9.87482 -1.00724 -0.93746 -0.93094 -0.92521 -0.73534 -0.70914 -0.69005 -0.67093 -0.62758 -0.60929 -0.57765 -0.55065 -0.54152 -0.51276 -0.49917 -0.45669 -0.44846 -0.43244 -0.42722 -0.41777 -0.41255 -0.40553 -0.40136 -0.39464 -0.38755 -0.37606 -0.36747 -0.36201 -0.35736 -0.34407 -0.33907 -0.33229 -0.31948 -0.31411 -0.29953 -0.29619 -0.28283 -0.27578 -0.27458 -0.26816 -0.26412 -0.25876 -0.22805 -0.20700 -0.20540 -0.04978 0.02375 0.04058 0.06164 0.07566 0.08429 0.09669 0.10140 0.10804 0.10988 0.12235 0.12840 0.13488 0.13829 0.14232 0.14484 0.14948 0.15139 0.15726 0.16573 0.16832 0.17586 0.17731 0.18036 0.18522 0.18983 0.19230 0.19510 0.20278 0.20831 0.21053 0.21632 0.22932 0.23089 0.23659 0.23904 0.24791 0.25231 0.27036 0.27411 0.28708 0.29621 0.29745 0.29885 0.31193 0.31511 0.32640 0.33542 0.34320 0.34460 0.35064 0.36635 0.37782 0.38155 0.38876 0.40913 0.41886 0.42758 0.43351 0.43860 0.45510 0.46765 0.47194 0.48313 0.49434 0.50297 0.51253 0.53542 0.55305 0.61739 0.67205 0.69413 0.70044 0.75358 0.76372 0.78364 0.80556 0.81906 0.82896 0.85343 0.86850 0.88217 0.89242 0.90927 0.91125 0.91602 0.96526 0.97529 0.98503 0.99282 1.00611 1.02887 1.03469 1.04343 1.05951 1.06385 1.08360 1.08861 1.09775 1.11090 1.11678 1.14365 1.15725 1.16651 1.18711 1.20178 1.22104 1.24180 1.25049 1.25530 1.29501 1.30299 1.36511 1.38321 1.47198 1.67789 1.69256 1.71597 1.74899 22.39668 22.44906 22.48336 22.53103 22.53500 22.58380 22.60118 22.62529 22.64188 22.67015 22.68166 41.50227 41.51289 41.52916 41.53738 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275427 -0.269742 -0.241405 -0.293808 -0.387166 -0.346672 -0.357347 -0.495619 -0.696077 0.253326 -0.290725 -0.299511 -0.290516 -0.266718 -0.495108 0.203893 0.240229 0.187134 0.191128 0.226649 0.230018 0.183919 0.235204 0.208152 0.206977 0.216197 0.232692 0.235793 0.220529 0.223926 0.205376 0.229168 0.230555 0.203266 0.232276 0.207561 0.201877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.275427 -0.269742 -0.241405 -0.293808 0.056956 0.031590 0.061775 -0.038952 -0.064751 0.253326 0.177759 0.144944 0.144028 0.167103 0.146606 0.00000 2.39258339e-01 4.05604275e-01 -9.57750197e-01 1.43699400e+02 1.62732762e+00 1.34156575e+02 -6.09150366e+00 -5.65259706e-01 1.19257450e+02 -10.4083 -7.9529 0.0005 0.0005 0.0007 8.9913 24.0496 28.9549 35.1926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2749 28.5482 35.0506 48.8786 51.8288 58.4497 81.2778 93.8128 99.0282 115.5421 137.2902 169.3978 175.5165 212.7983 222.8009 231.0813 256.3800 315.7352 341.5024 381.7936 390.6487 399.7454 418.9575 447.4598 484.7272 585.3217 663.8081 735.0428 746.8252 777.2372 798.2476 820.0452 847.0819 869.2273 891.3443 913.3809 929.3020 950.6634 998.6451 1008.7604 1036.8650 1045.9488 1061.3876 1063.5171 1081.4800 1091.0564 1101.9489 1107.5626 1108.9880 1137.7442 1159.8551 1173.6332 1195.5813 1212.8898 1221.1690 1239.6918 1270.6507 1277.7320 1279.6936 1281.7232 1293.5611 1319.4599 1328.3297 1342.5924 1356.2140 1359.6714 1362.7860 1386.4020 1388.9156 1426.6907 1436.1534 1441.7247 1449.2877 1457.7085 1460.8757 1467.7079 1470.5441 1474.9199 1477.3026 1480.0702 1489.6179 1492.6008 1640.0092 2926.3956 2946.7526 2951.7645 2966.7254 2969.7285 2974.8217 2984.2179 2991.5263 2996.1307 3000.9510 3006.4520 3006.9954 3018.5383 3024.5761 3051.5957 3055.8972 3065.6983 3069.8359 3070.3857 3083.7194 3101.6429 3109.7644 3.8992 4.7815 2.7167 3.7119 4.8760 3.9583 2.2378 2.0400 2.4818 2.6201 2.8109 2.4982 3.1802 2.0639 1.2723 1.3533 4.7638 2.7603 2.6339 2.9597 2.4966 4.3301 2.9115 3.5549 2.2956 3.9416 2.5062 1.2557 3.0731 2.4029 1.3793 1.3398 2.0838 2.6324 4.0668 1.8746 1.5128 2.7622 2.1550 2.9913 2.3731 3.6940 2.6101 2.5617 3.7717 3.0378 2.4374 2.1204 1.3155 1.6340 1.5146 2.1845 1.2101 1.4049 1.6728 1.1930 1.1281 1.2886 1.1438 1.1733 1.0648 1.2918 1.2211 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